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[ CAS No. 660425-07-0 ] {[proInfo.proName]}

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Chemical Structure| 660425-07-0
Chemical Structure| 660425-07-0
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Product Details of [ 660425-07-0 ]

CAS No. :660425-07-0 MDL No. :MFCD12198134
Formula : C4H3ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :NHMLZGFOEYLZEN-UHFFFAOYSA-N
M.W : 130.53 Pubchem ID :19905718
Synonyms :

Calculated chemistry of [ 660425-07-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.87
TPSA : 45.75 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : 0.13
Log Po/w (WLOGP) : 0.42
Log Po/w (MLOGP) : 0.41
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 0.76

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.29
Solubility : 6.75 mg/ml ; 0.0517 mol/l
Class : Very soluble
Log S (Ali) : -0.65
Solubility : 29.4 mg/ml ; 0.226 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.14
Solubility : 0.948 mg/ml ; 0.00726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 660425-07-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P301+P312-P330-P501 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:
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